5-[4-(azetidin-3-ylsulfonyl)-3-methyl-2-(2H-tetrazol-5-yl)phenyl]-1,8-naphthyridin-2-amine;ethynol;methanamine

C22H25N9O3S — CID 145214897

IUPAC5-[4-(azetidin-3-ylsulfonyl)-3-methyl-2-(2H-tetrazol-5-yl)phenyl]-1,8-naphthyridin-2-amine;ethynol;methanamine
SMILESC#CO.CN.Cc1c(S(=O)(=O)C2CNC2)ccc(-c2ccnc3nc(N)ccc23)c1-c1nn[nH]n1
InChIInChI=1S/C19H18N8O2S.C2H2O.CH5N/c1-10-15(30(28,29)11-8-21-9-11)4-2-13(17(10)19-24-26-27-25-19)12-6-7-22-18-14(12)3-5-16(20)23-18;1-2-3;1-2/h2-7,11,21H,8-9H2,1H3,(H2,20,22,23)(H,24,25,26,27);1,3H;2H2,1H3
InChIKeyIFORJTDWESLNOC-UHFFFAOYSA-N
MW495.57 g/mol
LogP0.64
Rot. Bonds4

About 5-[4-(azetidin-3-ylsulfonyl)-3-methyl-2-(2H-tetrazol-5-yl)phenyl]-1,8-naphthyridin-2-amine;ethynol;methanamine

5-[4-(azetidin-3-ylsulfonyl)-3-methyl-2-(2H-tetrazol-5-yl)phenyl]-1,8-naphthyridin-2-amine;ethynol;methanamine (PubChem CID 145214897) has the molecular formula C22H25N9O3S and a molecular weight of 495.57 g/mol. Its IUPAC name is 5-[4-(azetidin-3-ylsulfonyl)-3-methyl-2-(2H-tetrazol-5-yl)phenyl]-1,8-naphthyridin-2-amine;ethynol;methanamine.

Molecular Properties

Compound Name5-[4-(azetidin-3-ylsulfonyl)-3-methyl-2-(2H-tetrazol-5-yl)phenyl]-1,8-naphthyridin-2-amine;ethynol;methanamine
PubChem CID145214897
Molecular FormulaC22H25N9O3S
Molecular Weight495.57 g/mol
Exact Mass495.18
IUPAC Name5-[4-(azetidin-3-ylsulfonyl)-3-methyl-2-(2H-tetrazol-5-yl)phenyl]-1,8-naphthyridin-2-amine;ethynol;methanamine
SMILESC#CO.CN.Cc1c(S(=O)(=O)C2CNC2)ccc(-c2ccnc3nc(N)ccc23)c1-c1nn[nH]n1
InChIInChI=1S/C19H18N8O2S.C2H2O.CH5N/c1-10-15(30(28,29)11-8-21-9-11)4-2-13(17(10)19-24-26-27-25-19)12-6-7-22-18-14(12)3-5-16(20)23-18;1-2-3;1-2/h2-7,11,21H,8-9H2,1H3,(H2,20,22,23)(H,24,25,26,27);1,3H;2H2,1H3
InChIKeyIFORJTDWESLNOC-UHFFFAOYSA-N
XLogP0.64
TPSA198.68 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 50.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(azetidin-3-ylsulfonyl)-3-methyl-2-(2H-tetrazol-5-yl)phenyl]-1,8-naphthyridin-2-amine;ethynol;methanamine?
The IUPAC name of 5-[4-(azetidin-3-ylsulfonyl)-3-methyl-2-(2H-tetrazol-5-yl)phenyl]-1,8-naphthyridin-2-amine;ethynol;methanamine (CID 145214897) is 5-[4-(azetidin-3-ylsulfonyl)-3-methyl-2-(2H-tetrazol-5-yl)phenyl]-1,8-naphthyridin-2-amine;ethynol;methanamine.
What is the SMILES notation for 5-[4-(azetidin-3-ylsulfonyl)-3-methyl-2-(2H-tetrazol-5-yl)phenyl]-1,8-naphthyridin-2-amine;ethynol;methanamine?
The canonical SMILES for 5-[4-(azetidin-3-ylsulfonyl)-3-methyl-2-(2H-tetrazol-5-yl)phenyl]-1,8-naphthyridin-2-amine;ethynol;methanamine is C#CO.CN.Cc1c(S(=O)(=O)C2CNC2)ccc(-c2ccnc3nc(N)ccc23)c1-c1nn[nH]n1.
What is the InChIKey of 5-[4-(azetidin-3-ylsulfonyl)-3-methyl-2-(2H-tetrazol-5-yl)phenyl]-1,8-naphthyridin-2-amine;ethynol;methanamine?
The InChIKey is IFORJTDWESLNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N8O2S.C2H2O.CH5N/c1-10-15(30(28,29)11-8-21-9-11)4-2-13(17(10)19-24-26-27-25-19)12-6-7-22-18-14(12)3-5-16(20)23-18;1-2-3;1-2/h2-7,11,21H,8-9H2,1H3,(H2,20,22,23)(H,24,25,26,27);1,3H;2H2,1H3.
What are the key properties of 5-[4-(azetidin-3-ylsulfonyl)-3-methyl-2-(2H-tetrazol-5-yl)phenyl]-1,8-naphthyridin-2-amine;ethynol;methanamine?
5-[4-(azetidin-3-ylsulfonyl)-3-methyl-2-(2H-tetrazol-5-yl)phenyl]-1,8-naphthyridin-2-amine;ethynol;methanamine has a molecular weight of 495.57 g/mol, XLogP of 0.64, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(azetidin-3-ylsulfonyl)-3-methyl-2-(2H-tetrazol-5-yl)phenyl]-1,8-naphthyridin-2-amine;ethynol;methanamine is sourced from PubChem (CID 145214897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).